(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone

C13H21N3O — CID 110848778

IUPAC(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
SMILESCC(C)(C)c1cc(C(=O)N2CCCCC2)n[nH]1
InChIInChI=1S/C13H21N3O/c1-13(2,3)11-9-10(14-15-11)12(17)16-7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyOBCFOWNDTICHJS-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.33
Rot. Bonds1

About (5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone

(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone (PubChem CID 110848778) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
PubChem CID110848778
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
SMILESCC(C)(C)c1cc(C(=O)N2CCCCC2)n[nH]1
InChIInChI=1S/C13H21N3O/c1-13(2,3)11-9-10(14-15-11)12(17)16-7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyOBCFOWNDTICHJS-UHFFFAOYSA-N
XLogP2.33
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856017
4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 86994233
(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 110109059
1-(5-tert-butyl-1H-pyrazole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251846
(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 166216883
(5-tert-butyl-1H-pyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110853153
[(3S)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-(4-fluorophenyl)methanone
CID 16671792
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580078
[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
CID 119486615
(5-tert-butyl-1H-pyrazol-3-yl)-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312993
5-(5-tert-butyl-1H-pyrazole-3-carbonyl)-14-chloro-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 133067769
(5-tert-butyl-1H-pyrazol-3-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 110854273

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone (CID 110848778) is (5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone is CC(C)(C)c1cc(C(=O)N2CCCCC2)n[nH]1.
What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
The InChIKey is OBCFOWNDTICHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2,3)11-9-10(14-15-11)12(17)16-7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone?
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone has a molecular weight of 235.33 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 110848778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).